2-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)acetic acid

C10H12N2O4 — CID 136699527

IUPAC2-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)acetic acid
SMILESO=C(O)Cc1nc2c(c(=O)[nH]1)CCOCC2
InChIInChI=1S/C10H12N2O4/c13-9(14)5-8-11-7-2-4-16-3-1-6(7)10(15)12-8/h1-5H2,(H,13,14)(H,11,12,15)
InChIKeyVBGLTYAYYYPYGW-UHFFFAOYSA-N
MW224.22 g/mol
LogP-0.49
Rot. Bonds2

About 2-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)acetic acid

2-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)acetic acid (PubChem CID 136699527) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is 2-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)acetic acid
PubChem CID136699527
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name2-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)acetic acid
SMILESO=C(O)Cc1nc2c(c(=O)[nH]1)CCOCC2
InChIInChI=1S/C10H12N2O4/c13-9(14)5-8-11-7-2-4-16-3-1-6(7)10(15)12-8/h1-5H2,(H,13,14)(H,11,12,15)
InChIKeyVBGLTYAYYYPYGW-UHFFFAOYSA-N
XLogP-0.49
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-aminoethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
CID 136866602
2-(4-oxo-3,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidin-2-yl)acetic acid
CID 136699610
2-acetyl-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
CID 136866583
2-(methylsulfanylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696358
2-(2-methyl-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-yl)acetic acid
CID 83862857
2-(2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidin-4-yl)acetic acid
CID 83862879
2-butyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696247
2-methoxyethyl-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]carbamic acid
CID 136627244
2-(butan-2-ylsulfanylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696363
ethyl 4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)butanoate
CID 136930792
benzyl 3-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)propanoate
CID 148661979
2-(piperazin-1-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136982292

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)acetic acid?
The IUPAC name of 2-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)acetic acid (CID 136699527) is 2-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)acetic acid.
What is the SMILES notation for 2-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)acetic acid?
The canonical SMILES for 2-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)acetic acid is O=C(O)Cc1nc2c(c(=O)[nH]1)CCOCC2.
What is the InChIKey of 2-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)acetic acid?
The InChIKey is VBGLTYAYYYPYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c13-9(14)5-8-11-7-2-4-16-3-1-6(7)10(15)12-8/h1-5H2,(H,13,14)(H,11,12,15).
What are the key properties of 2-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)acetic acid?
2-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)acetic acid has a molecular weight of 224.22 g/mol, XLogP of -0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)acetic acid is sourced from PubChem (CID 136699527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).